4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine

C13H23N3O4S — CID 23197352

IUPAC4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine
SMILESO=S(=O)([O-])[N+](=C=NCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C13H23N3O4S/c17-21(18,19)16(13-4-2-1-3-5-13)12-14-6-7-15-8-10-20-11-9-15/h13H,1-11H2
InChIKeyWRMNTGOGUDLMDA-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.30
Rot. Bonds5

About 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine

4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine (PubChem CID 23197352) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine
PubChem CID23197352
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine
SMILESO=S(=O)([O-])[N+](=C=NCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C13H23N3O4S/c17-21(18,19)16(13-4-2-1-3-5-13)12-14-6-7-15-8-10-20-11-9-15/h13H,1-11H2
InChIKeyWRMNTGOGUDLMDA-UHFFFAOYSA-N
XLogP0.30
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine?
The IUPAC name of 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine (CID 23197352) is 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine?
The canonical SMILES for 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine is O=S(=O)([O-])[N+](=C=NCCN1CCOCC1)C1CCCCC1.
What is the InChIKey of 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine?
The InChIKey is WRMNTGOGUDLMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c17-21(18,19)16(13-4-2-1-3-5-13)12-14-6-7-15-8-10-20-11-9-15/h13H,1-11H2.
What are the key properties of 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine?
4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine has a molecular weight of 317.41 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[cyclohexyl(sulfonato)azaniumylidene]methylideneamino]ethyl]morpholine is sourced from PubChem (CID 23197352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).